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. 2021 Jan 28;35(4):e5020. doi: 10.1002/bmc.5020

TABLE 1.

The details of metabolites in different groups

Alignment ID Average retention time (min) Average Mz Metabolite name Adduct type MS/MS assigned Reference m/z Formula Ontology INCHIKEY SMILES MS1 isotopic spectrum MS/MS spectrum m‐CON‐1‐1 m‐CON‐1‐2 m‐CON‐2‐1 m‐CON‐2‐2 m‐CON‐3‐1 m‐CON‐3‐2 m‐CON‐4‐1 m‐CON‐4‐2 m‐CON‐5‐1 m‐CON‐5‐2 m‐CFA‐1‐1 m‐CFA‐1‐2 m‐CFA‐2‐1 m‐CFA‐2‐2 m‐CFA‐3‐1 m‐CFA‐3‐2 m‐CFA‐4‐1 m‐CFA‐4‐2 m‐CFA‐5‐1 m‐CFA‐5‐2 QC‐1 QC‐2 QC‐3 QC‐4 QC‐5
CON CON CON CON CON CON CON CON CON CON CFA CFA CFA CFA CFA CFA CFA CFA CFA CFA QC QC QC QC QC VIP (CFA vs. CON) FC (CFA vs. CON) TTEST (CFA vs. CON)
44 3.798 104.05289 N‐Methylalanine [M + H]+ True 104.0706 C4H9NO2 Alanine and derivatives GDFAOVXKHJXLEI‐VKHMYHEASA‐N CN[C@@H](C)C(O)=O 104.05318:10556 105.05653:4518 106.05989:904 58.07356:42104.11706:42 2,194 813 6,113 23,888 45,403 29,632 46,466 46,437 50,186 6,318 52,019 38,489 45,164 35,816 72,491 40,667 48,518 38,682 43,410 72,211 3,369 2,412 35,398 1967 37,982 0.060775 1.8934433871 0.0041166709
47 2.967 104.07158 a‐Aminoisobutyrate [M + H]+ True 104.0706 C4H9NO2 Alpha amino acids FUOOLUPWFVMBKG‐UHFFFAOYSA‐N CC(C)(N)C(O)=O 104.06766:5184 105.07101:4230 106.07437:2256 56.05714:83 58.07238:2343 58.11862:142 58.14444:98 58.21546:42 58.37488:42 59.05377:43 59.08196:319 59.1004:63 59.91335:48 60.08711:1660 60.11774:104 60.19324:42 60.48803:42 61.00925:63 69.03474:42 71.08587:42 87.05281:63104.10562:1224 104.28419:42 62,703 54,945 78,732 42,530 87,202 80,753 98,610 104,309 96,175 82,126 91,306 110,792 92,627 107,516 125,306 114,844 154,416 108,947 156,350 139,787 20,239 3,645 41,971 67,113 61,782 0.10933 1.5250778787 0.0002315302
634 3.507 132.101 Isoleucine [M + H]+ True 132.1028 C6H13NO2 Isoleucine and derivatives AGPKZVBTJJNPAG‐UHFFFAOYNA‐N O=C(O)C(N)C(C)cc 132.101:275158 133.10435:40078 134.10771:5289 53.00695:63 53.02544:42 55.02148:42 55.06335:83 56.06026:171 57.06399:150 57.07038:149 58.05942:83 58.0691:63 58.07985:63 62.94052:21 69.04636:63 69.07684:478 69.10146:102 69.21879:42 71.07623:42 72.06087:146 72.08722:42 72.94139:146 73.06555:63 74.0699:42 85.8249:42 86.09304:87 86.1022:2372 86.20303:179 86.27247:83 86.34325:83 86.53212:42 87.06313:210 87.08025:133 87.09867:104 89.60625:44 90.05688:982 90.90903:42114.07255:63115.05105:63117.0801:42119.07763:21127.86925:43132.07666:840132.11559:42 14,260 715 869 106,976 120,636 816 154,014 34,887 3,356 859 15,242 1,267 1,462,686 8,721 1,404,377 1,314,712 1,672,418 3,525 1,578 6,252 49,284 40,378 42,667 43,929 38,667 1.4409 13.4680832579 0.017904852
1,006 4.964 146.16362 Spermidine [M + H]+ True 146.16518 C7H19N3 Dialkylamines ATHGHQPFGPMSJY‐UHFFFAOYSA‐N NCCCCNCCCN 146.16512:4739 147.16847:688148.17183:0 56.96902:21 58.07324:42 72.08226:146 72.09304:104 84.08359:63112.11149:42 53 69 1,045 3,522 8,376 7,891 12,487 8,258 28,946 582 12,503 25,642 29,045 21,045 21,998 26,846 70,867 113,281 56,294 62,733 741 71 346 63 856 0.097503 6.1808252257 0.0010790023
1,093 3.779 150.05882 Methionine [M + H]+ True 150.05832 C5H11NO2S Methionine and derivatives FFEARJCKVFRZRR‐UHFFFAOYNA‐N CSCCC(N)C(O)=O 150.056:51970 151.05935:5422 152.06271:8131 53.04919:42 53.06153:42 55.87885:31 56.05933:1175 56.10476:77 56.12907:45 58.99855:42 60.82431:42 60.85072:48 61.01922:1374 61.07874:47 61.54713:21 66.04822:31 70.9967:21 73.64085:21 74.02877:191 74.05183:31 74.06519:73 75.03236:31 77.00658:31 84.04641:83 84.05804:63 85.03094:83 87.0238:53 87.02644:234 90.04098:31 93.06465:21102.05724:190104.05369:350105.00134:31120.0837:21129.12486:10133.03197:514134.11136:42135.12294:31150.05905:83150.07806:42150.12646:52 991 2,193 3,376 7,331 5,339 1925 248,496 8,429 224,333 1867 12,403 9,580 203,402 208,821 281,816 185,274 234,987 262,779 342,045 404,916 410 4,593 2,204 824 219,231 0.43378 4.2556179107 0.0022510742
1,149 4.075 156.0755 Histidine [M + H]+ True 156.07675 C6H9N3O2 Histidine and derivatives HNDVDQJCIGZPNO‐UHFFFAOYNA‐N O=C(O)C(N)CC1=CN=CN1 156.07379:27948 157.07714:3718 158.0805:3718 50.02816:21 54.04945:63 56.06555:147 66.04694:83 68.05582:83 71.95312:42 81.04317:42 81.04952:169 82.05473:167 82.07135:63 83.05714:44 83.06357:331 83.10729:42 86.06815:21 93.04813:366 95.05525:22 95.06213:63109.721:65110.07299:883110.1026:69111.05206:42115.50999:21156.07678:83 2,559 3,836 10,967 5,033 9,758 57,934 130,906 8,141 45,796 2,921 167,330 124,687 40,716 143,928 67,014 47,851 26,308 44,872 318,432 290,404 3,874 2,741 3,303 6,566 4,009 0.26255 4.5763448755 0.0061254643
1,254 3.967 161.12683 l‐β‐Homolysine [M + H]+ True 161.12845 C7H16N2O2 β Amino acids and derivatives PJDINCOFOROBQW‐LURJTMIESA‐N NCCCC[C@H](N)CC(O)=O 161.12852:5683 162.13187:1610 163.13523:1610 70.07452:21 72.08102:125 84.08356:83 84.10168:63139.03064:21144.10316:63146.07782:42161.1118:42 4,751 1,240 3,089 56,286 40,507 44,075 15,866 60,653 13,569 372 77,838 74,484 15,263 81,451 31,709 26,618 22,144 20,078 22,976 94,105 3,417 867 2,832 2,743 7,909 0.059781 1.9411417257 0.0421885982
1,285 3.391 162.11143 l‐carnitine [M + H]+ True 162.11247 C7H15NO3 Carnitines PHIQHXFUZVPYII‐ZCFIWIBFSA‐N C[N+](C)(C)C[C@H](O)CC([O‐])=O 162.11374:29728 163.11709:5364 164.12045:1490 57.03634:42 58.07023:104 59.07545:63 60.09476:104 85.03355:104102.09293:104103.03878:104103.04737:146146.09703:63162.11127:503 137,818 126,043 189,429 120,297 182,996 226,630 171,583 230,633 230,463 1,617 354,025 440,909 1,259,888 305,598 292,446 335,317 1,768,962 338,206 430,799 398,995 1,008 1,020 117,255 123,861 125,978 1.1382 3.6631295405 0.007597821
1,291 3.753 162.112 Carnitine [M + H]+ True 162.11247 C7H15NO3 Carnitines PHIQHXFUZVPYII‐ZCFIWIBFSA‐N C[N+](C)(C)C[C@H](O)CC([O‐])=O 162.11185:524328 163.1152:89133 164.11856:11269 54.93892:42 55.95581:43 57.04489:618 57.06727:96 57.09925:54 58.07563:878 59.07764:378 59.35122:63 60.01388:48 60.08713:1754 60.11119:177 60.12213:95 60.13635:111 61.0302:125 61.06437:42 84.08521:42 84.76316:63 85.03355:2327 85.0882:99 86.05917:42 97.97429:42 98.96687:42102.09148:1763 103.04305:2444 103.08173:102103.22644:83104.41814:42114.96052:42146.10208:63161.58708:83162.10399:264162.11296:4560 162.25131:66162.34656:125162.44545:104 114,299 2,126,919 2,391,938 55,919 39,264 15,737 7,897 45,777 2049 2,570,282 27,836 16,605 9,793 17,451 1,601 9,851 14,734 10,385 11,670 23,891 2,141,254 2,090,007 104,083 166,766 41,578 1.9093 0.0195136254 0.0288782904
1,572 3.702 182.08066 Tyrosine [M + H]+ True 182.08118 C9H11NO3 Tyrosine and derivatives OUYCCCASQSFEME‐UHFFFAOYNA‐N O=C(O)C(N)CC1=CC=C(O)C=C1 182.08034:80922 183.08369:11783 184.08705:2561 51.03576:63 53.04057:148 53.06729:42 55.02642:31 64.8437:32 65.04722:246 67.05714:42 74.79868:21 77.0445:333 77.07794:36 79.05739:73 79.08247:21 81.03526:21 81.06955:52 88.02511:21 90.77292:42 91.05811:2809 91.10388:61 91.16583:43 93.05737:31 94.04394:42 94.75534:52 95.05221:776 95.08797:26 95.10586:26 99.93855:21101.04308:31103.05828:94106.06608:22107.05055:501108.08651:21109.06851:52117.05843:83118.06648:167118.66663:42119.05116:1528 119.09734:34120.05537:31121.0638:83122.64606:21123.04481:1296 123.37523:21135.06503:31135.66908:32136.07527:2217 137.07275:42145.26024:21147.04427:415153.06671:32165.05525:458182.07918:52 8,060 623 884 226,568 388,549 282,080 350,601 507,047 346,685 2 433,140 282,783 263,639 318,859 309,281 265,574 326,698 310,226 493,607 582,405 230 1,033 343,879 8,427 382,659 0.38975 1.6987417454 0.0247046305
2,218 1.391 220.11549 d‐(+)‐pantothenic acid [M + H]+ True 220.11795 C9H17NO5 Secondary alcohols GHOKWGTUZJEAQD‐ZETCQYMHSA‐N CC(C)(CO)[C@@H](O)C(O)=NCCC(O)=O 220.11549:34997 221.11884:3891 222.1222:1196 56.01493:42 57.07793:63 59.06138:42 67.06334:83 69.08517:42 70.03354:63 72.04784:63 77.04002:42 79.05535:42 83.05476:42 85.06741:63 87.08044:42 90.05307:85 90.05977:337 94.07184:42 95.05688:83 98.01903:42 98.02183:83115.06196:42118.09472:63122.10828:21124.07578:146129.08815:42131.08987:42142.08527:104145.0995:42156.11259:42177.12654:104184.09784:125202.10573:104202.14784:21205.12944:63205.1638:167205.17592:104220.11571:125220.14291:42 210,166 167,154 220,827 109,474 147,563 108,886 56,756 58,130 89,778 218,550 133,007 121,659 44,553 87,255 76,023 81,978 30,429 92,765 114,592 121,395 95,250 291,906 285,777 247,110 218,772 0.12778 0.6513850084 0.0240294256
2,298 4.286 227.11293 l‐Carnosine [M + H]+ True 227.11386 C9H14N4O3 Hybrid peptides CQOVPNPJLQNMDC‐ZETCQYMHSA‐N NCCC(O)=N[C@@H](CC1=CN=CN1)C(O)=O 227.1124:74781 228.11575:11134 229.11911:1465 55.04132:42 68.05227:42 82.05465:63 83.06734:215 83.08278:64 84.96175:42 93.0494:146 93.84448:43 95.0634:235109.72236:47110.07436:1878 110.10692:69110.16467:57119.07593:63122.07659:361122.0875:147136.08853:63141.10925:21146.08275:63151.03488:21152.08218:83155.33369:43156.07483:712161.68329:21164.07979:230172.06091:21180.08009:63181.10577:125192.07181:42210.0862:188210.1046:104224.81111:21227.10995:104227.12697:83 18,611 8,659 3,375 691,174 7,229 672,318 676,762 765,788 534,700 11,967 994,556 706,764 307,627 838,688 664,714 681,011 67,650 941,312 717,540 803,866 459 802 451,869 13,045 501,460 0.88068 1.9830595505 0.0156686685
2,657 1.416 245.07281 Uridine [M + H]+ True 245.07681 C9H12N2O6 Pyrimidine nucleosides DRTQHJPVMGBUCF‐UHFFFAOYNA‐N O=C1N=C(O)C=CN1C2OC(co)C(O)C2O 245.07242:3838 246.07577:452247.07913:0 70.02979:42 71.02264:21 96.01913:63 97.0379:42113.02923:65113.03673:537113.06073:42245.22159:63 69,991 42,498 24,696 39,146 37,751 48,829 31,960 31,420 14,001 31,382 9,996 37,357 14,007 17,556 2,538 28,768 2,617 11,325 1824 1,048 30,913 36,493 47,935 42,544 40,265 0.064638 0.3417941529 0.0004340064
2,948 6.998 261.03534 d‐Mannose‐6‐phosphate [M + H]+ True 261.03699 C6H13O9P Hexose phosphates NBSCHQHZLSJFNQ‐QTVWNMPRSA‐N OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O 261.03534:50962 262.03869:4518 263.04205:1061 53.04903:63 57.04477:63 63.03564:21 67.02851:21 69.03809:106 71.04882:42 80.98725:85 81.03551:281 85.03593:230 93.06441:21 97.04065:43 98.98625:426 99.02415:71 99.04521:149100.90723:42103.3968:44109.03044:725109.09969:23118.94981:21127.04094:383127.05207:127145.04797:63160.98993:21207.00189:42225.00177:42225.01447:104243.02344:146 62,030 31,393 42,363 123,232 220,245 70,522 88,688 424,738 442,372 825,961 540,513 331,605 354,822 396,896 424,848 373,235 413,106 497,578 948,371 689,780 426 6,442 11,014 48,095 52,117 0.69733 2.1319580501 0.0090084967
3,133 2.362 269.08701 Inosine [M + H]+ True 269.08804 C10H12N4O5 Purine nucleosides UGQMRVRMYYASKQ‐KQYNXXCUSA‐N OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2O 269.08591:112501 270.08926:17870 271.09262:3310 55.02217:63 55.03473:42 57.04338:83 57.06256:63 67.03049:42 69.03893:63 71.02114:63 73.03501:83 82.05434:83 85.02518:42 85.03168:63 85.04599:63 92.02988:42 94.03973:213 95.21723:21 97.02918:42 99.83833:42103.04815:43110.03708:674115.04003:85118.6619:43119.03718:769120.0197:104133.04759:83136.60722:209137.04619:23885 137.17505:1682 137.26263:667137.3519:250137.39655:42137.48917:42137.55205:167137.64471:125137.81856:125138.30925:63138.40051:42140.32079:42215.12384:42219.2112:21 1,744,192 2,301,859 1,189,128 1,606,597 1,083,286 1,455,366 1,113,897 1,444,050 899,913 1,494,445 1,074,040 1,458,989 656,759 1,296,131 533,352 1,233,329 494,316 966,957 696,056 1,027,346 1,380,913 1,675,873 1,554,619 1,649,054 1,345,126 1.2935 0.6584421129 0.0042157925
4,947 6.973 364.06473 Guanosine 5′‐monophosphate [M + H]+ True 364.06528 C10H14N5O8P Purine ribonucleoside monophosphates RQFCJASXJCIDSX‐UUOKFMHZSA‐N O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=N)N=C2O 364.05899:1155 365.06234:434366.0657:87 110.05524:10135.02759:21149.02536:21152.05627:125152.08411:63169.94139:10264.26987:10 683 2,643 263 6,031 1,126 1,516 323 5,970 5,029 4,968 1877 7,575 1,051 9,004 11,751 1790 17,554 11,665 7,104 8,026 49 129 273 28 443 #N/A 2.710738302 0.007436557
55 1.398 115.00401 Maleic acid [M − H]− True 115.00368 C4H4O4 Dicarboxylic acids and derivatives VZCYOOQTPOCHFL‐UHFFFAOYSA‐N O=C(O)C=cc(=O)O 115.00503:9050 116.00838:577117.01174:576 71.05444:21 71.05563:21 55,633 77,348 48,858 62,670 32,151 49,493 32,421 69,355 21,203 39,650 26,928 50,276 11,637 51,514 32,987 25,449 20,385 39,037 39,291 29,654 45,173 36,089 41,432 43,091 38,137 0.042704 0.6693331587 0.0155992248
217 3.937 154.06157 His [M − H]− True 154.06219 C6H9N3O2 Histidine and derivatives HNDVDQJCIGZPNO‐YFKPBYRVSA‐N N[C@@H](CC1=CN=CN1)C(O)=O 154.06317:5394 155.06652:675156.06988:630 80.04959:42 91.03069:21 93.0517:83137.04097:42154.07217:63 2,130 584 2,731 2,805 1,596 25,392 32,088 2,772 46,927 1924 37,518 31,430 44,829 28,002 50,461 38,582 49,224 31,520 50,570 2,223 1,664 3,377 1898 4,881 3,229 0.064842 3.063153116 0.0012762611
263 3.67 164.07458 l‐(−)‐Phenylalanine [M − H]− True 164.0717 C9H11NO2 Phenylalanine and derivatives COLNVLDHVKWLRT‐QMMMGPOBSA‐N N[C@@H](CC1=CC=CC=C1)C(O)=O 164.07387:12947 165.07722:2343 166.08058:1340 72.01447:42 91.05745:21103.06355:42134.04286:21147.05013:104164.08469:63 59,723 1,231 4,593 37,941 77,746 57,819 75,580 88,057 81,639 137 100,927 61,536 6,396 65,599 92,867 78,271 85,666 57,850 103,083 116,152 59,012 58,157 61,426 63,599 64,054 0.075006 1.5859668171 0.0361989234
301 6.907 171.00775 Glycerophosphate(2) [M − H]− True 171.00639 C3H9O6P Glycerophosphates AWUCVROLDVIAJX‐GSVOUGTGSA‐N OC[C@@H](O)COP(O)(O)=O 171.01015:13672 172.0135:624173.01686:286 77.99744:43 78.96368:579 81.30538:21 193,915 455,002 195,998 313,002 258,938 165,165 293,164 184,300 291,288 304,236 128,549 153,126 10,999 162,820 9,070 9,053 9,921 189,087 256,611 127,301 125,714 155,695 163,806 208,021 204,086 0.42234 0.3979411738 0.0003830492
312 1.694 173.00899 cis‐Aconitate [M − H]− True 173.00916 C6H6O6 Tricarboxylic acids and derivatives GTZCVFVGUGFEME‐IWQZZHSRSA‐N OC(=O)C\C(=C\C(O)=O)C(O)=O 173.01173:4774 174.01508:988175.01844:188 85.03636:63 26,885 37,094 29,617 1902 1,439 1,126 1,095 1,447 1725 52,483 1791 2,320 682 1,536 1,215 1,062 1,274 1,506 2057 2,623 24,108 19,080 22,670 20,288 20,534 #N/A 0.1037768146 0.0177163028
317 4.026 173.10483 l‐(+)‐Arginine [M − H]− True 173.1044 C6H14N4O2 l‐α‐Amino acids ODKSFYDXXFIFQN‐BYPYZUCNSA‐N N[C@@H](CCCNC(N)=N)C(O)=O 173.10464:16345 174.10799:2098 175.11135:74 105.03072:21131.0858:378173.11749:42 9,483 93,266 131,938 8,595 20,461 7,508 6,163 15,823 9,093 60,177 10,077 6,734 1,693 9,333 6,493 6,422 4,270 7,258 14,847 34,069 17,284 17,708 8,559 20,185 9,741 0.069043 0.2791559887 0.0419059935
803 6.769 229.0134 d‐Ribulose 5‐phosphate [M − H]− True 229.01187 C5H11O8P Pentose phosphates FNZLKVNUWIIPSJ‐UHNVWZDZSA‐N OCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O 229.00995:5537 230.0133:849231.01666:282 78.95767:63 78.96269:294 91.06715:21 96.97551:125 97.03944:42 59,792 54,366 146,915 51,521 86,127 4,758 31,327 69,766 35,181 109,452 14,016 7,827 28,820 11,103 33,714 42,339 35,598 68,688 61,508 9,504 38,938 49,583 50,449 52,324 56,902 0.0888 0.4823083618 0.0170326847
1718 5.74 322.0506 Cytidine‐3′‐monophosphate [M − H]− True 322.04459 C9H14N3O8P Ribonucleoside 3′‐phosphates UOOOPKANIPLQPU‐XVFCMESISA‐N OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=CC(=N)N=C1O 322.0498:4108 323.05315:759324.05651:333 78.96099:125 96.97363:42211.01308:42322.06519:63 33,820 128,567 23,557 160,602 21,139 14,234 34,175 26,041 13,700 33,224 10,321 34,112 10,600 21,033 19,820 12,858 16,402 12,454 13,615 9,089 29,710 32,516 39,322 35,315 39,940 0.086863 0.3277804927 0.0305979778
1731 6.877 323.02869 Uridine 5′‐monophosphate [M − H]− True 323.02859 C9H13N2O9P Pyrimidine ribonucleoside monophosphates DJJCXFVJDGTHFX‐XVFCMESISA‐N O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(O)=NC1=O 323.03195:4429 324.0353:820325.03866:412 78.96327:167 80.51807:21 96.97334:83111.02354:42211.00215:63323.03467:63 29,233 149,656 17,963 202,163 18,277 21,042 29,042 20,533 14,499 28,719 13,747 23,658 1,557 17,368 1978 2031 2,303 20,274 14,242 5,319 34,845 38,533 36,869 43,415 47,390 0.11326 0.1929425542 0.0284777076
3,024 7.264 476.09399 8‐Methylthiooctyl glucosinolate [M − H]− True 476.10883 C16H31NO9S3 Alkylglucosinolates CWOJBEDMJKZKAB‐STPBKMPXSA‐N CSCCCCCCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O 476.0961:3018 477.09945:479478.10281:695 96.98495:42357.10968:42389.07697:104458.12701:21476.10638:167476.12793:188 33,371 34,322 19,035 24,637 14,148 28,477 7,809 21,548 27,341 22,910 13,362 10,208 10,621 9,090 6,317 19,145 6,381 14,649 9,622 6,535 9,484 13,047 20,190 11,853 19,247 0.033732 0.4534713482 0.0001821421